PC-Compounds ::= {
  {
    id {
      id cid 70594839
    },
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        2,
        3,
        4,
        5,
        6,
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        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89
      },
      element {
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        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
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        8,
        8,
        9,
        9,
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        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
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        15,
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        18,
        19,
        19,
        20,
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        20,
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        21,
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        39,
        42,
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        44,
        44,
        45,
        45,
        45
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        44,
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        45,
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        20,
        26,
        19,
        21,
        27,
        16,
        22,
        60,
        17,
        23,
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        26,
        28,
        27,
        29,
        26,
        32,
        27,
        33,
        32,
        72,
        73,
        33,
        74,
        75,
        18,
        24,
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        19,
        25,
        47,
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        22,
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        23,
        54,
        55,
        56,
        57,
        58,
        59,
        62,
        63,
        64,
        65,
        66,
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        30,
        34,
        31,
        35,
        32,
        36,
        33,
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        69,
        40,
        70,
        41,
        71,
        40,
        41,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
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        single,
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        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 8,
        top 18,
        bottom 24,
        below 46,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 9,
        top 19,
        bottom 25,
        below 47,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
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          22,
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          42,
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          44,
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          50,
          51,
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          53,
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          55,
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          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
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          66,
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          71,
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          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89
        },
        conformers {
          {
            x {
              { 44973, 10, -4 },
              { 44973, 10, -4 },
              { 44973, 10, -4 },
              { 44973, 10, -4 },
              { 5369, 10, -4 },
              { 97595, 10, -4 },
              { 97595, 10, -4 },
              { 114915, 10, -4 },
              { 114915, 10, -4 },
              { 80274, 10, -4 },
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              { 10739, 10, -4 },
              { 0, 10, 0 }
            },
            y {
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              { 85881, 10, -4 },
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              { 331, 10, -2 },
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              { 481, 10, -2 },
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              { 281, 10, -2 },
              { 101123, 10, -4 },
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              { 101123, 10, -4 },
              { 281, 10, -2 },
              { 101123, 10, -4 },
              { 181, 10, -2 },
              { 91123, 10, -4 },
              { 131, 10, -2 },
              { 86123, 10, -4 },
              { 33447, 10, -4 },
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              { 12753, 10, -4 },
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              { 28308, 10, -4 },
              { 101331, 10, -4 },
              { 17892, 10, -4 },
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              { 116364, 10, -4 },
              { 17825, 10, -4 },
              { 90848, 10, -4 },
              { 362, 10, -2 },
              { 109223, 10, -4 },
              { 2335, 10, -3 },
              { 2335, 10, -3 },
              { 96374, 10, -4 },
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              { 48926, 10, -4 },
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              { 39646, 10, -4 },
              { 112669, 10, -4 },
              { 6554, 10, -4 },
              { 79577, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
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              { 63514, 10, -4 },
              { 63514, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
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                11,
                11,
                12,
                12,
                13,
                13,
                16,
                17,
                28,
                28,
                29,
                29,
                30,
                30,
                31,
                31,
                34,
                35,
                36,
                37,
                38,
                39
              },
              aid2 {
                26,
                28,
                27,
                29,
                26,
                32,
                27,
                33,
                24,
                25,
                30,
                34,
                31,
                35,
                32,
                36,
                33,
                37,
                38,
                39,
                40,
                41,
                40,
                41
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 372, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 15
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07BF8000000000000000000000000000000000000003C78
B1620000000000B1FE00001E00100800000C2CC19E0633F6F7C81400A003266264008288292122
A00198A03EEC988D6EA2C4F8DB94342A6ED01BCAE827B0D0130E20400102000240004080020400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine
;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-2-(3-methyl-1-piperazinyl)-4-quinazolinamine
;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine
;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine
;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine
;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[6,7-dimethoxy-2-(3-methylpiperazino)quinazolin-4-yl]amine
;hydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C15H21N5O2.H2O/c2*1-9-8-20(5-4-17-9)15-18-11-7-1
3(22-3)12(21-2)6-10(11)14(16)19-15;/h2*6-7,9,17H,4-5,8H2,1-3H3,(H2,16,18,19);1
H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WVXJIESZUJRDJZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "624.34961454"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C30H44N10O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "624.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1CN(CCN1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CC1CN(CCN1)C2=NC
3=CC(=C(C=C3C(=N2)N)OC)OC.O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1CN(CCN1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CC1CN(CCN1)C2=NC
3=CC(=C(C=C3C(=N2)N)OC)OC.O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 172, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "624.34961454"
      }
    },
    count {
      heavy-atom 45,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}